[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

C48H82O19 — CID 123203471

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(O)C3=O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C48H82O19/c1-21(2)16-32(50)64-38-26(7)37(23(4)20-60-46-41(59-15)40(58-14)34(51)29(10)63-46)66-44(55)28(9)39(65-33-19-48(13,57)43(54)30(11)62-33)25(6)36(22(3)18-47(12,56)42(53)27(38)8)67-45-35(52)31(49)17-24(5)61-45/h21-31,33-34,36-41,43,45-46,49,51,54,56-57H,16-20H2,1-15H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33-,34+,36-,37+,38+,39-,40+,41+,43-,45-,46+,47-,48+/m0/s1
InChIKeyURKICFCYYCQSHP-HZFUQUQFSA-N
MW963.16 g/mol
LogP2.63
Rot. Bonds13

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 123203471) has the molecular formula C48H82O19 and a molecular weight of 963.16 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID123203471
Molecular FormulaC48H82O19
Molecular Weight963.16 g/mol
Exact Mass962.55
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(O)C3=O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C48H82O19/c1-21(2)16-32(50)64-38-26(7)37(23(4)20-60-46-41(59-15)40(58-14)34(51)29(10)63-46)66-44(55)28(9)39(65-33-19-48(13,57)43(54)30(11)62-33)25(6)36(22(3)18-47(12,56)42(53)27(38)8)67-45-35(52)31(49)17-24(5)61-45/h21-31,33-34,36-41,43,45-46,49,51,54,56-57H,16-20H2,1-15H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33-,34+,36-,37+,38+,39-,40+,41+,43-,45-,46+,47-,48+/m0/s1
InChIKeyURKICFCYYCQSHP-HZFUQUQFSA-N
XLogP2.63
TPSA261.73 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.16
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate with MolForge

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[(2S,3R,4R,5S,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxyhexadecanoate
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[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 123203471) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(O)C3=O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is URKICFCYYCQSHP-HZFUQUQFSA-N. The full InChI is InChI=1S/C48H82O19/c1-21(2)16-32(50)64-38-26(7)37(23(4)20-60-46-41(59-15)40(58-14)34(51)29(10)63-46)66-44(55)28(9)39(65-33-19-48(13,57)43(54)30(11)62-33)25(6)36(22(3)18-47(12,56)42(53)27(38)8)67-45-35(52)31(49)17-24(5)61-45/h21-31,33-34,36-41,43,45-46,49,51,54,56-57H,16-20H2,1-15H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33-,34+,36-,37+,38+,39-,40+,41+,43-,45-,46+,47-,48+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 963.16 g/mol, XLogP of 2.63, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,6R)-4-hydroxy-6-methyl-3-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 123203471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).